Data for: Expansion of nanotube cap due to migration of sp atoms from lateral surface

Published: 23 December 2022| Version 1 | DOI: 10.17632/trgdpzm3gz.1
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Description

In "Fig1-map.png" by blue numbers the sp-adatom positions are indicated that are not shown in Fig. 1 of the article; open circles are positions of sp adatoms with bond under sp adatom, closed circles are positions of sp adatoms without bond under sp adatom; red numbers indicate energy of the system with sp adatom in corresponding position (see also right panels). Resulting OUT files of DFT calculations containing xyz coordinates and energies of corresponding optimized structures are collected in the folders. Energies was considered taking into account zero point vibrations, i.e. E0 = E + ZPVE. Coordinates are given in angstrom units and energies are given in hartree units. Each folder also contains zip-archive with GJF files which can be viewed by GaussView and subfolder Screenshots with images of structures.

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Categories

Carbon Nanotubes, Carbon Nanotube Synthesis, Carbon, Carbon Nanotube Properties

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